[(E)-pyridin-4-ylmethylideneamino]carbamic acid;hydrate

C7H9N3O3 — CID 88512822

IUPAC[(E)-pyridin-4-ylmethylideneamino]carbamic acid;hydrate
SMILESO.O=C(O)N/N=C/c1ccncc1
InChIInChI=1S/C7H7N3O2.H2O/c11-7(12)10-9-5-6-1-3-8-4-2-6;/h1-5,10H,(H,11,12);1H2/b9-5+;
InChIKeyZVBFCMHCGWIPGK-SZKNIZGXSA-N
MW183.17 g/mol
LogP-0.14
Rot. Bonds2

About [(E)-pyridin-4-ylmethylideneamino]carbamic acid;hydrate

[(E)-pyridin-4-ylmethylideneamino]carbamic acid;hydrate (PubChem CID 88512822) has the molecular formula C7H9N3O3 and a molecular weight of 183.17 g/mol. Its IUPAC name is [(E)-pyridin-4-ylmethylideneamino]carbamic acid;hydrate.

Molecular Properties

Compound Name[(E)-pyridin-4-ylmethylideneamino]carbamic acid;hydrate
PubChem CID88512822
Molecular FormulaC7H9N3O3
Molecular Weight183.17 g/mol
Exact Mass183.06
IUPAC Name[(E)-pyridin-4-ylmethylideneamino]carbamic acid;hydrate
SMILESO.O=C(O)N/N=C/c1ccncc1
InChIInChI=1S/C7H7N3O2.H2O/c11-7(12)10-9-5-6-1-3-8-4-2-6;/h1-5,10H,(H,11,12);1H2/b9-5+;
InChIKeyZVBFCMHCGWIPGK-SZKNIZGXSA-N
XLogP-0.14
TPSA106.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.17
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(E)-pyridin-4-ylmethylideneamino]carbamic acid
CID 19830229
1-[(Z)-pyridin-4-ylmethylideneamino]-3-[(E)-pyridin-4-ylmethylideneamino]urea
CID 54600785
2-methyl-N-(pyridin-4-ylmethylideneamino)propanamide
CID 54421020
N-[(Z)-pyridin-4-ylmethylideneamino]propanamide
CID 29172527
ethyl N-[(E)-pyridin-4-ylmethylideneamino]carbamate
CID 5365476
N-[[4-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl]methylideneamino]pyridine-4-carboxamide
CID 1101714
2-amino-N-(pyridin-4-ylmethylideneamino)acetamide;hydrochloride
CID 173367886
phenyl N-(pyridin-4-ylmethylideneamino)carbamate
CID 54502700
1-amino-3-[(E)-pyridin-4-ylmethylideneamino]thiourea
CID 55280342
1-methyl-3-(pyridin-4-ylmethylideneamino)thiourea
CID 4109336
[(E)-pyridin-4-ylmethylideneamino]thiourea
CID 6433252
2-pyridin-1-ium-1-yl-N-[(Z)-pyridin-4-ylmethylideneamino]acetamide
CID 6132610

Frequently Asked Questions

What is the IUPAC name of [(E)-pyridin-4-ylmethylideneamino]carbamic acid;hydrate?
The IUPAC name of [(E)-pyridin-4-ylmethylideneamino]carbamic acid;hydrate (CID 88512822) is [(E)-pyridin-4-ylmethylideneamino]carbamic acid;hydrate.
What is the SMILES notation for [(E)-pyridin-4-ylmethylideneamino]carbamic acid;hydrate?
The canonical SMILES for [(E)-pyridin-4-ylmethylideneamino]carbamic acid;hydrate is O.O=C(O)N/N=C/c1ccncc1.
What is the InChIKey of [(E)-pyridin-4-ylmethylideneamino]carbamic acid;hydrate?
The InChIKey is ZVBFCMHCGWIPGK-SZKNIZGXSA-N. The full InChI is InChI=1S/C7H7N3O2.H2O/c11-7(12)10-9-5-6-1-3-8-4-2-6;/h1-5,10H,(H,11,12);1H2/b9-5+;.
What are the key properties of [(E)-pyridin-4-ylmethylideneamino]carbamic acid;hydrate?
[(E)-pyridin-4-ylmethylideneamino]carbamic acid;hydrate has a molecular weight of 183.17 g/mol, XLogP of -0.14, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-pyridin-4-ylmethylideneamino]carbamic acid;hydrate is sourced from PubChem (CID 88512822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).