1,1-bis(3-nitrophenyl)guanidine

C13H11N5O4 — CID 54492138

IUPAC1,1-bis(3-nitrophenyl)guanidine
SMILES[H]/N=C(\N)N(c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H11N5O4/c14-13(15)16(9-3-1-5-11(7-9)17(19)20)10-4-2-6-12(8-10)18(21)22/h1-8H,(H3,14,15)
InChIKeyXWMDPKPQYUEAJB-UHFFFAOYSA-N
MW301.26 g/mol
LogP2.53
Rot. Bonds4

About 1,1-bis(3-nitrophenyl)guanidine

1,1-bis(3-nitrophenyl)guanidine (PubChem CID 54492138) has the molecular formula C13H11N5O4 and a molecular weight of 301.26 g/mol. Its IUPAC name is 1,1-bis(3-nitrophenyl)guanidine.

Molecular Properties

Compound Name1,1-bis(3-nitrophenyl)guanidine
PubChem CID54492138
Molecular FormulaC13H11N5O4
Molecular Weight301.26 g/mol
Exact Mass301.08
IUPAC Name1,1-bis(3-nitrophenyl)guanidine
SMILES[H]/N=C(\N)N(c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H11N5O4/c14-13(15)16(9-3-1-5-11(7-9)17(19)20)10-4-2-6-12(8-10)18(21)22/h1-8H,(H3,14,15)
InChIKeyXWMDPKPQYUEAJB-UHFFFAOYSA-N
XLogP2.53
TPSA139.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze 1,1-bis(3-nitrophenyl)guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-methylphenyl)-1-(3-nitrophenyl)urea
CID 175036473
(3-nitrophenyl) carbamimidothioate
CID 102426730
N,N-dichloro-3-nitroaniline
CID 119097534
N-methyl-N-(3-nitrophenyl)-2H-tetrazol-5-amine
CID 10822772
1-(2,6-dimethyl-4-nitrophenyl)-1-methylguanidine
CID 57046434
[2-(3-nitrophenyl)-2-oxoethyl] carbamimidothioate
CID 45049306
N-ethyl-N-(3-nitrophenyl)acetamide
CID 3338972
2-amino-5-nitrobenzenecarboximidamide
CID 23570805
[N-carbamimidoyl-3-nitro-5-(trifluoromethyl)anilino] nitrate
CID 87057634
CID 174796132
CID 174796132
2-(N-benzoyl-3-nitroanilino)acetic acid
CID 14484971
N,N-bis(2-amino-2-oxoethyl)-3-nitrobenzamide
CID 20505193

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(3-nitrophenyl)guanidine?
The IUPAC name of 1,1-bis(3-nitrophenyl)guanidine (CID 54492138) is 1,1-bis(3-nitrophenyl)guanidine.
What is the SMILES notation for 1,1-bis(3-nitrophenyl)guanidine?
The canonical SMILES for 1,1-bis(3-nitrophenyl)guanidine is [H]/N=C(\N)N(c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1,1-bis(3-nitrophenyl)guanidine?
The InChIKey is XWMDPKPQYUEAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O4/c14-13(15)16(9-3-1-5-11(7-9)17(19)20)10-4-2-6-12(8-10)18(21)22/h1-8H,(H3,14,15).
What are the key properties of 1,1-bis(3-nitrophenyl)guanidine?
1,1-bis(3-nitrophenyl)guanidine has a molecular weight of 301.26 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(3-nitrophenyl)guanidine is sourced from PubChem (CID 54492138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).