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

C18H15BrN4O4 — CID 2379759

IUPAC(4S,5S)-4-(3-bromophenyl)-6-methylidene-N-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide
SMILESC=C1NC(=O)N[C@H](c2cccc(Br)c2)[C@@H]1C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H15BrN4O4/c1-10-15(17(24)21-13-6-3-7-14(9-13)23(26)27)16(22-18(25)20-10)11-4-2-5-12(19)8-11/h2-9,15-16H,1H2,(H,21,24)(H2,20,22,25)/t15-,16-/m1/s1
InChIKeyBXCMTJKJTOFEHD-HZPDHXFCSA-N
MW431.25 g/mol
LogP3.48
Rot. Bonds4

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

(4S,5S)-4-(3-bromophenyl)-6-methylidene-N-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide (PubChem CID 2379759) has the molecular formula C18H15BrN4O4 and a molecular weight of 431.25 g/mol. Its IUPAC name is (4S,5S)-4-(3-bromophenyl)-6-methylidene-N-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound Name(4S,5S)-4-(3-bromophenyl)-6-methylidene-N-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide
PubChem CID2379759
Molecular FormulaC18H15BrN4O4
Molecular Weight431.25 g/mol
Exact Mass430.03
IUPAC Name(4S,5S)-4-(3-bromophenyl)-6-methylidene-N-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide
SMILESC=C1NC(=O)N[C@H](c2cccc(Br)c2)[C@@H]1C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H15BrN4O4/c1-10-15(17(24)21-13-6-3-7-14(9-13)23(26)27)16(22-18(25)20-10)11-4-2-5-12(19)8-11/h2-9,15-16H,1H2,(H,21,24)(H2,20,22,25)/t15-,16-/m1/s1
InChIKeyBXCMTJKJTOFEHD-HZPDHXFCSA-N
XLogP3.48
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.25
LogP ≤ 53.48
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
(4S,5R)-4-(3,4-dichlorophenyl)-6-methylidene-N-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide
CID 2382008
(5S,6S)-N-(3,5-dimethylphenyl)-4-methylidene-6-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide
CID 2202631
(4R,5S)-4-(2,4-dichlorophenyl)-6-methylidene-N-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide
CID 2372008
(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-bromophenyl)-5-(4-chlorobenzoyl)-6-methylidene-1,3-diazinan-2-one
CID 2368097
(4R,5S)-4-[3-(4-chlorophenoxy)phenyl]-6-methylidene-2-oxo-N-phenyl-1,3-diazinane-5-carboxamide
CID 2365905
trans-(1R,2R)-1-N,2-N-bis(3-bromophenyl)-3-methylidenecyclopropane-1,2-dicarboxamide
CID 1120968
trans-(1R,3R)-2,2-dichloro-N-(3-nitrophenyl)-3-phenylcyclopropane-1-carboxamide
CID 2267020

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-(3-bromophenyl)-6-methylidene-N-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide?
The IUPAC name of (4S,5S)-4-(3-bromophenyl)-6-methylidene-N-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide (CID 2379759) is (4S,5S)-4-(3-bromophenyl)-6-methylidene-N-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide.
What is the SMILES notation for (4S,5S)-4-(3-bromophenyl)-6-methylidene-N-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide?
The canonical SMILES for (4S,5S)-4-(3-bromophenyl)-6-methylidene-N-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide is C=C1NC(=O)N[C@H](c2cccc(Br)c2)[C@@H]1C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (4S,5S)-4-(3-bromophenyl)-6-methylidene-N-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide?
The InChIKey is BXCMTJKJTOFEHD-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H15BrN4O4/c1-10-15(17(24)21-13-6-3-7-14(9-13)23(26)27)16(22-18(25)20-10)11-4-2-5-12(19)8-11/h2-9,15-16H,1H2,(H,21,24)(H2,20,22,25)/t15-,16-/m1/s1.
What are the key properties of (4S,5S)-4-(3-bromophenyl)-6-methylidene-N-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide?
(4S,5S)-4-(3-bromophenyl)-6-methylidene-N-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide has a molecular weight of 431.25 g/mol, XLogP of 3.48, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-(3-bromophenyl)-6-methylidene-N-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 2379759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).