(4S,5R)-4-(3,4-dichlorophenyl)-6-methylidene-N-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide

C18H14Cl2N4O4 — CID 2382008

IUPAC(4S,5R)-4-(3,4-dichlorophenyl)-6-methylidene-N-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide
SMILESC=C1NC(=O)N[C@H](c2ccc(Cl)c(Cl)c2)[C@H]1C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H14Cl2N4O4/c1-9-15(17(25)22-11-3-2-4-12(8-11)24(27)28)16(23-18(26)21-9)10-5-6-13(19)14(20)7-10/h2-8,15-16H,1H2,(H,22,25)(H2,21,23,26)/t15-,16+/m0/s1
InChIKeyIZSALQQMODIVPN-JKSUJKDBSA-N
MW421.24 g/mol
LogP4.02
Rot. Bonds4

About (4S,5R)-4-(3,4-dichlorophenyl)-6-methylidene-N-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide

(4S,5R)-4-(3,4-dichlorophenyl)-6-methylidene-N-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide (PubChem CID 2382008) has the molecular formula C18H14Cl2N4O4 and a molecular weight of 421.24 g/mol. Its IUPAC name is (4S,5R)-4-(3,4-dichlorophenyl)-6-methylidene-N-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound Name(4S,5R)-4-(3,4-dichlorophenyl)-6-methylidene-N-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide
PubChem CID2382008
Molecular FormulaC18H14Cl2N4O4
Molecular Weight421.24 g/mol
Exact Mass420.04
IUPAC Name(4S,5R)-4-(3,4-dichlorophenyl)-6-methylidene-N-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide
SMILESC=C1NC(=O)N[C@H](c2ccc(Cl)c(Cl)c2)[C@H]1C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H14Cl2N4O4/c1-9-15(17(25)22-11-3-2-4-12(8-11)24(27)28)16(23-18(26)21-9)10-5-6-13(19)14(20)7-10/h2-8,15-16H,1H2,(H,22,25)(H2,21,23,26)/t15-,16+/m0/s1
InChIKeyIZSALQQMODIVPN-JKSUJKDBSA-N
XLogP4.02
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.24
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5S,6R)-N-(3-chlorophenyl)-4-methylidene-6-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide
CID 2391798
(4R,5S)-4-(2,4-dichlorophenyl)-6-methylidene-N-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide
CID 2372008
(4S,5S)-4-(3-bromophenyl)-6-methylidene-N-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide
CID 2379759
(5S,6S)-N-(3,5-dimethylphenyl)-4-methylidene-6-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide
CID 2202631
(5S,6R)-4-methylidene-N-(3-nitrophenyl)-2-oxo-6-thiophen-2-yl-1,3-diazinane-5-carboxamide
CID 2377645
(4R,5S)-4-(2,4-dimethylphenyl)-6-methylidene-N-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide
CID 2429702
(4S,5R)-4-(2,4-dimethoxyphenyl)-6-methylidene-N-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide
CID 2471978
(5S,6S)-4-methylidene-2-oxo-N,6-bis[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide
CID 2389742
(4R,5S)-4-[3-(4-chlorophenoxy)phenyl]-6-methylidene-2-oxo-N-phenyl-1,3-diazinane-5-carboxamide
CID 2365905
(4R)-4-(4-chloro-3-nitrophenyl)-6-methyl-N-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 25400305
(4R)-4-(4-chlorophenyl)-6-methyl-N-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7721784
1-(3,4-dichlorophenyl)-3-(3-nitrophenyl)thiourea
CID 2200080

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-(3,4-dichlorophenyl)-6-methylidene-N-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide?
The IUPAC name of (4S,5R)-4-(3,4-dichlorophenyl)-6-methylidene-N-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide (CID 2382008) is (4S,5R)-4-(3,4-dichlorophenyl)-6-methylidene-N-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide.
What is the SMILES notation for (4S,5R)-4-(3,4-dichlorophenyl)-6-methylidene-N-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide?
The canonical SMILES for (4S,5R)-4-(3,4-dichlorophenyl)-6-methylidene-N-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide is C=C1NC(=O)N[C@H](c2ccc(Cl)c(Cl)c2)[C@H]1C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (4S,5R)-4-(3,4-dichlorophenyl)-6-methylidene-N-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide?
The InChIKey is IZSALQQMODIVPN-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H14Cl2N4O4/c1-9-15(17(25)22-11-3-2-4-12(8-11)24(27)28)16(23-18(26)21-9)10-5-6-13(19)14(20)7-10/h2-8,15-16H,1H2,(H,22,25)(H2,21,23,26)/t15-,16+/m0/s1.
What are the key properties of (4S,5R)-4-(3,4-dichlorophenyl)-6-methylidene-N-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide?
(4S,5R)-4-(3,4-dichlorophenyl)-6-methylidene-N-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide has a molecular weight of 421.24 g/mol, XLogP of 4.02, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-(3,4-dichlorophenyl)-6-methylidene-N-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 2382008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).