1-methyl-4-[methyl-[4-[methyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]-1H-pyrrole-2-carbonyl]amino]pyrrole-2-carboxylic acid

C18H18N6O6 — CID 67617835

IUPAC1-methyl-4-[methyl-[4-[methyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]-1H-pyrrole-2-carbonyl]amino]pyrrole-2-carboxylic acid
SMILESCN(C(=O)c1cc(N(C)C(=O)c2cc([N+](=O)[O-])c[nH]2)c[nH]1)c1cc(C(=O)O)n(C)c1
InChIInChI=1S/C18H18N6O6/c1-21-9-12(6-15(21)18(27)28)23(3)17(26)13-4-10(7-19-13)22(2)16(25)14-5-11(8-20-14)24(29)30/h4-9,19-20H,1-3H3,(H,27,28)
InChIKeyLOHJFPWZBWGPJR-UHFFFAOYSA-N
MW414.38 g/mol
LogP1.84
Rot. Bonds6

About 1-methyl-4-[methyl-[4-[methyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]-1H-pyrrole-2-carbonyl]amino]pyrrole-2-carboxylic acid

1-methyl-4-[methyl-[4-[methyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]-1H-pyrrole-2-carbonyl]amino]pyrrole-2-carboxylic acid (PubChem CID 67617835) has the molecular formula C18H18N6O6 and a molecular weight of 414.38 g/mol. Its IUPAC name is 1-methyl-4-[methyl-[4-[methyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]-1H-pyrrole-2-carbonyl]amino]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-[methyl-[4-[methyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]-1H-pyrrole-2-carbonyl]amino]pyrrole-2-carboxylic acid
PubChem CID67617835
Molecular FormulaC18H18N6O6
Molecular Weight414.38 g/mol
Exact Mass414.13
IUPAC Name1-methyl-4-[methyl-[4-[methyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]-1H-pyrrole-2-carbonyl]amino]pyrrole-2-carboxylic acid
SMILESCN(C(=O)c1cc(N(C)C(=O)c2cc([N+](=O)[O-])c[nH]2)c[nH]1)c1cc(C(=O)O)n(C)c1
InChIInChI=1S/C18H18N6O6/c1-21-9-12(6-15(21)18(27)28)23(3)17(26)13-4-10(7-19-13)22(2)16(25)14-5-11(8-20-14)24(29)30/h4-9,19-20H,1-3H3,(H,27,28)
InChIKeyLOHJFPWZBWGPJR-UHFFFAOYSA-N
XLogP1.84
TPSA157.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.38
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[methyl-[4-[methyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]-1H-pyrrole-2-carbonyl]amino]pyrrole-2-carboxylic acid?
The IUPAC name of 1-methyl-4-[methyl-[4-[methyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]-1H-pyrrole-2-carbonyl]amino]pyrrole-2-carboxylic acid (CID 67617835) is 1-methyl-4-[methyl-[4-[methyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]-1H-pyrrole-2-carbonyl]amino]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-methyl-4-[methyl-[4-[methyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]-1H-pyrrole-2-carbonyl]amino]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-methyl-4-[methyl-[4-[methyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]-1H-pyrrole-2-carbonyl]amino]pyrrole-2-carboxylic acid is CN(C(=O)c1cc(N(C)C(=O)c2cc([N+](=O)[O-])c[nH]2)c[nH]1)c1cc(C(=O)O)n(C)c1.
What is the InChIKey of 1-methyl-4-[methyl-[4-[methyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]-1H-pyrrole-2-carbonyl]amino]pyrrole-2-carboxylic acid?
The InChIKey is LOHJFPWZBWGPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O6/c1-21-9-12(6-15(21)18(27)28)23(3)17(26)13-4-10(7-19-13)22(2)16(25)14-5-11(8-20-14)24(29)30/h4-9,19-20H,1-3H3,(H,27,28).
What are the key properties of 1-methyl-4-[methyl-[4-[methyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]-1H-pyrrole-2-carbonyl]amino]pyrrole-2-carboxylic acid?
1-methyl-4-[methyl-[4-[methyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]-1H-pyrrole-2-carbonyl]amino]pyrrole-2-carboxylic acid has a molecular weight of 414.38 g/mol, XLogP of 1.84, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[methyl-[4-[methyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]-1H-pyrrole-2-carbonyl]amino]pyrrole-2-carboxylic acid is sourced from PubChem (CID 67617835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).