methyl 4-[[N'-(3-nitro-2-pyridinyl)carbamimidoyl]amino]benzoate

C14H13N5O4 — CID 100574946

IUPACmethyl 4-[[N'-(3-nitro-2-pyridinyl)carbamimidoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(N)=Nc2ncccc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H13N5O4/c1-23-13(20)9-4-6-10(7-5-9)17-14(15)18-12-11(19(21)22)3-2-8-16-12/h2-8H,1H3,(H3,15,16,17,18)
InChIKeyYOVBCNMKSKUICQ-UHFFFAOYSA-N
MW315.29 g/mol
LogP1.83
Rot. Bonds4

About methyl 4-[[N'-(3-nitro-2-pyridinyl)carbamimidoyl]amino]benzoate

methyl 4-[[N'-(3-nitro-2-pyridinyl)carbamimidoyl]amino]benzoate (PubChem CID 100574946) has the molecular formula C14H13N5O4 and a molecular weight of 315.29 g/mol. Its IUPAC name is methyl 4-[[N'-(3-nitro-2-pyridinyl)carbamimidoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[N'-(3-nitro-2-pyridinyl)carbamimidoyl]amino]benzoate
PubChem CID100574946
Molecular FormulaC14H13N5O4
Molecular Weight315.29 g/mol
Exact Mass315.10
IUPAC Namemethyl 4-[[N'-(3-nitro-2-pyridinyl)carbamimidoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(N)=Nc2ncccc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H13N5O4/c1-23-13(20)9-4-6-10(7-5-9)17-14(15)18-12-11(19(21)22)3-2-8-16-12/h2-8H,1H3,(H3,15,16,17,18)
InChIKeyYOVBCNMKSKUICQ-UHFFFAOYSA-N
XLogP1.83
TPSA132.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-dimethoxyphenyl)-2-(3-nitro-2-pyridinyl)guanidine
CID 133185645
ethyl 4-[(E)-N'-(3-nitro-2-pyridinyl)carbamimidoyl]piperazine-1-carboxylate
CID 133185650
methyl 4-[(4-chloro-3,5-dinitrobenzoyl)amino]benzoate
CID 4633777
methyl 4-[(3-methyl-4-nitrobenzoyl)amino]benzoate
CID 5080605
2-(3-methyl-2-pyridinyl)-1-(5-nitro-2-pyridinyl)guanidine
CID 133185641
methyl 4-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]benzoate
CID 748650
methyl 4-[(4-ethylphenyl)carbamoyl]-3-nitrobenzoate
CID 175595021
3-nitro-2-nitrosopyridine
CID 140999580
4-(4-methoxyphenyl)-N'-(3-nitro-2-pyridinyl)piperazine-1-carboximidamide
CID 100575531
methyl 4-[[2-oxo-2-(pyridin-2-ylamino)acetyl]amino]benzoate
CID 108525910
methyl 4-[(2-nitrophenyl)methoxy]benzoate
CID 26218557
methyl 4-(4-acetyl-2-nitroanilino)benzoate
CID 100567092

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[N'-(3-nitro-2-pyridinyl)carbamimidoyl]amino]benzoate?
The IUPAC name of methyl 4-[[N'-(3-nitro-2-pyridinyl)carbamimidoyl]amino]benzoate (CID 100574946) is methyl 4-[[N'-(3-nitro-2-pyridinyl)carbamimidoyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[N'-(3-nitro-2-pyridinyl)carbamimidoyl]amino]benzoate?
The canonical SMILES for methyl 4-[[N'-(3-nitro-2-pyridinyl)carbamimidoyl]amino]benzoate is COC(=O)c1ccc(NC(N)=Nc2ncccc2[N+](=O)[O-])cc1.
What is the InChIKey of methyl 4-[[N'-(3-nitro-2-pyridinyl)carbamimidoyl]amino]benzoate?
The InChIKey is YOVBCNMKSKUICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O4/c1-23-13(20)9-4-6-10(7-5-9)17-14(15)18-12-11(19(21)22)3-2-8-16-12/h2-8H,1H3,(H3,15,16,17,18).
What are the key properties of methyl 4-[[N'-(3-nitro-2-pyridinyl)carbamimidoyl]amino]benzoate?
methyl 4-[[N'-(3-nitro-2-pyridinyl)carbamimidoyl]amino]benzoate has a molecular weight of 315.29 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[N'-(3-nitro-2-pyridinyl)carbamimidoyl]amino]benzoate is sourced from PubChem (CID 100574946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).