[(E)-(1-methylpyrrol-2-yl)methylideneamino]carbamic acid

C7H9N3O2 — CID 23220001

IUPAC[(E)-(1-methylpyrrol-2-yl)methylideneamino]carbamic acid
SMILESCn1cccc1/C=N/NC(=O)O
InChIInChI=1S/C7H9N3O2/c1-10-4-2-3-6(10)5-8-9-7(11)12/h2-5,9H,1H3,(H,11,12)/b8-5+
InChIKeyKMDKOAAFWQACGG-VMPITWQZSA-N
MW167.17 g/mol
LogP0.63
Rot. Bonds2

About [(E)-(1-methylpyrrol-2-yl)methylideneamino]carbamic acid

[(E)-(1-methylpyrrol-2-yl)methylideneamino]carbamic acid (PubChem CID 23220001) has the molecular formula C7H9N3O2 and a molecular weight of 167.17 g/mol. Its IUPAC name is [(E)-(1-methylpyrrol-2-yl)methylideneamino]carbamic acid.

Molecular Properties

Compound Name[(E)-(1-methylpyrrol-2-yl)methylideneamino]carbamic acid
PubChem CID23220001
Molecular FormulaC7H9N3O2
Molecular Weight167.17 g/mol
Exact Mass167.07
IUPAC Name[(E)-(1-methylpyrrol-2-yl)methylideneamino]carbamic acid
SMILESCn1cccc1/C=N/NC(=O)O
InChIInChI=1S/C7H9N3O2/c1-10-4-2-3-6(10)5-8-9-7(11)12/h2-5,9H,1H3,(H,11,12)/b8-5+
InChIKeyKMDKOAAFWQACGG-VMPITWQZSA-N
XLogP0.63
TPSA66.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.17
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pyrrol(64)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(1-methylpyrrol-2-yl)methylideneamino]propanamide
CID 45123007
1-[(Z)-(1-methylpyrrol-2-yl)methylideneamino]-3-phenylurea
CID 6450773
phenyl N-[(1-methylpyrrol-2-yl)methylideneamino]carbamate
CID 123762315
N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]thiophene-2-carboxamide
CID 6880392
5-methyl-N-[(1-methylpyrrol-2-yl)methylideneamino]thiophene-3-carboxamide
CID 4062300
N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]formamide
CID 119082829
4-[2-[(1-methylpyrrol-2-yl)methylidene]hydrazinyl]benzoic acid
CID 5202199
2-(2-methylanilino)-N-[(Z)-(1-methylpyrrol-2-yl)methylideneamino]acetamide
CID 5405124
N-[(1-methylpyrrol-2-yl)methylideneamino]pyridine-3-carboxamide
CID 760108
N-[(1-methylpyrrol-2-yl)methylideneamino]pyrazine-2-carboxamide
CID 668426
N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-2-thiophen-2-ylacetamide
CID 6862500
3-(dimethylamino)-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]benzamide
CID 6875121

Frequently Asked Questions

What is the IUPAC name of [(E)-(1-methylpyrrol-2-yl)methylideneamino]carbamic acid?
The IUPAC name of [(E)-(1-methylpyrrol-2-yl)methylideneamino]carbamic acid (CID 23220001) is [(E)-(1-methylpyrrol-2-yl)methylideneamino]carbamic acid.
What is the SMILES notation for [(E)-(1-methylpyrrol-2-yl)methylideneamino]carbamic acid?
The canonical SMILES for [(E)-(1-methylpyrrol-2-yl)methylideneamino]carbamic acid is Cn1cccc1/C=N/NC(=O)O.
What is the InChIKey of [(E)-(1-methylpyrrol-2-yl)methylideneamino]carbamic acid?
The InChIKey is KMDKOAAFWQACGG-VMPITWQZSA-N. The full InChI is InChI=1S/C7H9N3O2/c1-10-4-2-3-6(10)5-8-9-7(11)12/h2-5,9H,1H3,(H,11,12)/b8-5+.
What are the key properties of [(E)-(1-methylpyrrol-2-yl)methylideneamino]carbamic acid?
[(E)-(1-methylpyrrol-2-yl)methylideneamino]carbamic acid has a molecular weight of 167.17 g/mol, XLogP of 0.63, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(1-methylpyrrol-2-yl)methylideneamino]carbamic acid is sourced from PubChem (CID 23220001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).