(2S)-2-(1,3-benzoxazol-2-yl)-2-(5-chloro-3-nitro-6-oxo-1-propylpyridazin-4-yl)acetonitrile

C16H12ClN5O4 — CID 2348273

IUPAC(2S)-2-(1,3-benzoxazol-2-yl)-2-(5-chloro-3-nitro-6-oxo-1-propylpyridazin-4-yl)acetonitrile
SMILESCCCn1nc([N+](=O)[O-])c([C@@H](C#N)c2nc3ccccc3o2)c(Cl)c1=O
InChIInChI=1S/C16H12ClN5O4/c1-2-7-21-16(23)13(17)12(14(20-21)22(24)25)9(8-18)15-19-10-5-3-4-6-11(10)26-15/h3-6,9H,2,7H2,1H3/t9-/m1/s1
InChIKeyVACUYCLHGKPLFP-SECBINFHSA-N
MW373.76 g/mol
LogP3.01
Rot. Bonds5

About (2S)-2-(1,3-benzoxazol-2-yl)-2-(5-chloro-3-nitro-6-oxo-1-propylpyridazin-4-yl)acetonitrile

(2S)-2-(1,3-benzoxazol-2-yl)-2-(5-chloro-3-nitro-6-oxo-1-propylpyridazin-4-yl)acetonitrile (PubChem CID 2348273) has the molecular formula C16H12ClN5O4 and a molecular weight of 373.76 g/mol. Its IUPAC name is (2S)-2-(1,3-benzoxazol-2-yl)-2-(5-chloro-3-nitro-6-oxo-1-propylpyridazin-4-yl)acetonitrile.

Molecular Properties

Compound Name(2S)-2-(1,3-benzoxazol-2-yl)-2-(5-chloro-3-nitro-6-oxo-1-propylpyridazin-4-yl)acetonitrile
PubChem CID2348273
Molecular FormulaC16H12ClN5O4
Molecular Weight373.76 g/mol
Exact Mass373.06
IUPAC Name(2S)-2-(1,3-benzoxazol-2-yl)-2-(5-chloro-3-nitro-6-oxo-1-propylpyridazin-4-yl)acetonitrile
SMILESCCCn1nc([N+](=O)[O-])c([C@@H](C#N)c2nc3ccccc3o2)c(Cl)c1=O
InChIInChI=1S/C16H12ClN5O4/c1-2-7-21-16(23)13(17)12(14(20-21)22(24)25)9(8-18)15-19-10-5-3-4-6-11(10)26-15/h3-6,9H,2,7H2,1H3/t9-/m1/s1
InChIKeyVACUYCLHGKPLFP-SECBINFHSA-N
XLogP3.01
TPSA127.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.76
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

(2R)-2-(1-benzylbenzimidazol-2-yl)-2-(5-chloro-1-methyl-3-nitro-6-oxopyridazin-4-yl)acetonitrile
CID 40933150
(2R)-2-(5-chloro-1-ethyl-3-nitro-6-oxopyridazin-4-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetonitrile
CID 2368748
2-(1,3-benzoxazol-2-yl)-2-[2-[ethyl(propan-2-yl)amino]pyrimidin-4-yl]acetonitrile
CID 91086341
2-heptan-4-yl-1,3-benzoxazole
CID 71228130
2-amino-3-(1,3-benzoxazol-2-yl)-6-ethyl-4-nitro-1-(2-phenylethyl)pyrrolo[2,3-d]pyridazin-7-one
CID 5199559
2-(1,3-benzoxazol-2-yl)-3,3-dimethylbutanenitrile
CID 70633338
N-[1-(1,3-benzoxazol-2-yl)ethyl]-1-propylpyrazole-3-carboxamide
CID 110278744
S-[(3R)-3-(1,3-benzoxazol-2-yl)-3-cyano-2-oxopropyl] ethanethioate
CID 41076181
3-oxo-6-phenyl-2-propylpyridazine-4-carbonitrile
CID 82446579
3-[amino(1,3-benzoxazol-2-yl)amino]butanenitrile
CID 13373834
[1,3-benzoxazol-2-yl(trimethylsilyl)methyl]-trimethylsilane
CID 58835908
ethyl 2-(1,3-benzoxazol-2-yl)-2-sulfanylacetate
CID 121221429

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-benzoxazol-2-yl)-2-(5-chloro-3-nitro-6-oxo-1-propylpyridazin-4-yl)acetonitrile?
The IUPAC name of (2S)-2-(1,3-benzoxazol-2-yl)-2-(5-chloro-3-nitro-6-oxo-1-propylpyridazin-4-yl)acetonitrile (CID 2348273) is (2S)-2-(1,3-benzoxazol-2-yl)-2-(5-chloro-3-nitro-6-oxo-1-propylpyridazin-4-yl)acetonitrile.
What is the SMILES notation for (2S)-2-(1,3-benzoxazol-2-yl)-2-(5-chloro-3-nitro-6-oxo-1-propylpyridazin-4-yl)acetonitrile?
The canonical SMILES for (2S)-2-(1,3-benzoxazol-2-yl)-2-(5-chloro-3-nitro-6-oxo-1-propylpyridazin-4-yl)acetonitrile is CCCn1nc([N+](=O)[O-])c([C@@H](C#N)c2nc3ccccc3o2)c(Cl)c1=O.
What is the InChIKey of (2S)-2-(1,3-benzoxazol-2-yl)-2-(5-chloro-3-nitro-6-oxo-1-propylpyridazin-4-yl)acetonitrile?
The InChIKey is VACUYCLHGKPLFP-SECBINFHSA-N. The full InChI is InChI=1S/C16H12ClN5O4/c1-2-7-21-16(23)13(17)12(14(20-21)22(24)25)9(8-18)15-19-10-5-3-4-6-11(10)26-15/h3-6,9H,2,7H2,1H3/t9-/m1/s1.
What are the key properties of (2S)-2-(1,3-benzoxazol-2-yl)-2-(5-chloro-3-nitro-6-oxo-1-propylpyridazin-4-yl)acetonitrile?
(2S)-2-(1,3-benzoxazol-2-yl)-2-(5-chloro-3-nitro-6-oxo-1-propylpyridazin-4-yl)acetonitrile has a molecular weight of 373.76 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-benzoxazol-2-yl)-2-(5-chloro-3-nitro-6-oxo-1-propylpyridazin-4-yl)acetonitrile is sourced from PubChem (CID 2348273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).