2-[(E)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]-1-[hydroxy(oxido)amino]guanidine

C13H13ClN5O3- — CID 22304687

IUPAC2-[(E)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]-1-[hydroxy(oxido)amino]guanidine
SMILESCc1ccc(-c2ccc(/C=N/N=C(N)NN([O-])O)o2)cc1Cl
InChIInChI=1S/C13H13ClN5O3/c1-8-2-3-9(6-11(8)14)12-5-4-10(22-12)7-16-17-13(15)18-19(20)21/h2-7,20H,1H3,(H3,15,17,18)/q-1/b16-7+
InChIKeyJHQCXXAXADGEND-FRKPEAEDSA-N
MW322.73 g/mol
LogP2.25
Rot. Bonds4

About 2-[(E)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]-1-[hydroxy(oxido)amino]guanidine

2-[(E)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]-1-[hydroxy(oxido)amino]guanidine (PubChem CID 22304687) has the molecular formula C13H13ClN5O3- and a molecular weight of 322.73 g/mol. Its IUPAC name is 2-[(E)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]-1-[hydroxy(oxido)amino]guanidine.

Molecular Properties

Compound Name2-[(E)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]-1-[hydroxy(oxido)amino]guanidine
PubChem CID22304687
Molecular FormulaC13H13ClN5O3-
Molecular Weight322.73 g/mol
Exact Mass322.07
IUPAC Name2-[(E)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]-1-[hydroxy(oxido)amino]guanidine
SMILESCc1ccc(-c2ccc(/C=N/N=C(N)NN([O-])O)o2)cc1Cl
InChIInChI=1S/C13H13ClN5O3/c1-8-2-3-9(6-11(8)14)12-5-4-10(22-12)7-16-17-13(15)18-19(20)21/h2-7,20H,1H3,(H3,15,17,18)/q-1/b16-7+
InChIKeyJHQCXXAXADGEND-FRKPEAEDSA-N
XLogP2.25
TPSA122.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.73
LogP ≤ 52.25
H-Bond Donors ≤ 53
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]tetrazol-5-amine
CID 5341841
2-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-1-nitroguanidine
CID 6771045
4-amino-N-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]-1,2,5-oxadiazole-3-carboxamide
CID 781445
N-[(Z)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]-2-phenylacetamide
CID 5436996
5-[(2E)-2-[[5-(3-carboxy-4-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]-2-methylbenzoic acid
CID 58586325
(E)-1-[5-(3,4-dichlorophenyl)furan-2-yl]prop-1-en-2-amine
CID 70655963
5-(3-chloro-4-methylphenyl)furan-2-carbothioamide
CID 82119574
5-(3-chloro-4-methylphenyl)furan-2-carboxylic acid
CID 921170
(NZ)-N-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]hydroxylamine
CID 5343283
2-(4-bromoanilino)-N-[(Z)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]acetamide
CID 126351374
N-[(E)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 17245729
2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]acetamide
CID 126088791

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]-1-[hydroxy(oxido)amino]guanidine?
The IUPAC name of 2-[(E)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]-1-[hydroxy(oxido)amino]guanidine (CID 22304687) is 2-[(E)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]-1-[hydroxy(oxido)amino]guanidine.
What is the SMILES notation for 2-[(E)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]-1-[hydroxy(oxido)amino]guanidine?
The canonical SMILES for 2-[(E)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]-1-[hydroxy(oxido)amino]guanidine is Cc1ccc(-c2ccc(/C=N/N=C(N)NN([O-])O)o2)cc1Cl.
What is the InChIKey of 2-[(E)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]-1-[hydroxy(oxido)amino]guanidine?
The InChIKey is JHQCXXAXADGEND-FRKPEAEDSA-N. The full InChI is InChI=1S/C13H13ClN5O3/c1-8-2-3-9(6-11(8)14)12-5-4-10(22-12)7-16-17-13(15)18-19(20)21/h2-7,20H,1H3,(H3,15,17,18)/q-1/b16-7+.
What are the key properties of 2-[(E)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]-1-[hydroxy(oxido)amino]guanidine?
2-[(E)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]-1-[hydroxy(oxido)amino]guanidine has a molecular weight of 322.73 g/mol, XLogP of 2.25, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]-1-[hydroxy(oxido)amino]guanidine is sourced from PubChem (CID 22304687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).