2-(2-bromo-6-cyano-4-nitrophenyl)-1-(diaminomethylidene)guanidine

C9H8BrN7O2 — CID 168605702

IUPAC2-(2-bromo-6-cyano-4-nitrophenyl)-1-(diaminomethylidene)guanidine
SMILESN#Cc1cc([N+](=O)[O-])cc(Br)c1/N=C(/N)N=C(N)N
InChIInChI=1S/C9H8BrN7O2/c10-6-2-5(17(18)19)1-4(3-11)7(6)15-9(14)16-8(12)13/h1-2H,(H6,12,13,14,15,16)
InChIKeyRKDNIMWFHBJVIP-UHFFFAOYSA-N
MW326.11 g/mol
LogP0.45
Rot. Bonds2

About 2-(2-bromo-6-cyano-4-nitrophenyl)-1-(diaminomethylidene)guanidine

2-(2-bromo-6-cyano-4-nitrophenyl)-1-(diaminomethylidene)guanidine (PubChem CID 168605702) has the molecular formula C9H8BrN7O2 and a molecular weight of 326.11 g/mol. Its IUPAC name is 2-(2-bromo-6-cyano-4-nitrophenyl)-1-(diaminomethylidene)guanidine.

Molecular Properties

Compound Name2-(2-bromo-6-cyano-4-nitrophenyl)-1-(diaminomethylidene)guanidine
PubChem CID168605702
Molecular FormulaC9H8BrN7O2
Molecular Weight326.11 g/mol
Exact Mass324.99
IUPAC Name2-(2-bromo-6-cyano-4-nitrophenyl)-1-(diaminomethylidene)guanidine
SMILESN#Cc1cc([N+](=O)[O-])cc(Br)c1/N=C(/N)N=C(N)N
InChIInChI=1S/C9H8BrN7O2/c10-6-2-5(17(18)19)1-4(3-11)7(6)15-9(14)16-8(12)13/h1-2H,(H6,12,13,14,15,16)
InChIKeyRKDNIMWFHBJVIP-UHFFFAOYSA-N
XLogP0.45
TPSA169.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.11
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

2-(2-bromo-6-methyl-4-nitrophenyl)-1-(diaminomethylidene)guanidine
CID 168601595
2-(2-chloro-6-fluoro-4-nitrophenyl)-1-(diaminomethylidene)guanidine
CID 168603454
2-acetyl-3-bromo-5-nitrobenzonitrile
CID 171009535
2-(4-bromo-2-methyl-6-nitrophenyl)-1-(diaminomethylidene)guanidine
CID 168601502
1-(diaminomethylidene)-2-[2-(methylamino)-5-nitrophenyl]guanidine
CID 168601619
2-bromo-5-hydroxy-4-nitrobenzonitrile
CID 131260237
2-hydroxy-3-methyl-5-nitrobenzonitrile
CID 21255657
2-(3-bromo-2-nitrophenyl)-1-(diaminomethylidene)guanidine
CID 168601634
2-(2-hydroxy-4-nitrophenyl)guanidine
CID 174617982
1-(diaminomethylidene)-2-(2,6-dibromo-4-ethylphenyl)guanidine
CID 168601891
3,5-dinitrobenzonitrile
CID 20062
2-[(4-amino-3-methylphenyl)diazenyl]-3-methyl-5-nitrobenzonitrile
CID 143045509

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-6-cyano-4-nitrophenyl)-1-(diaminomethylidene)guanidine?
The IUPAC name of 2-(2-bromo-6-cyano-4-nitrophenyl)-1-(diaminomethylidene)guanidine (CID 168605702) is 2-(2-bromo-6-cyano-4-nitrophenyl)-1-(diaminomethylidene)guanidine.
What is the SMILES notation for 2-(2-bromo-6-cyano-4-nitrophenyl)-1-(diaminomethylidene)guanidine?
The canonical SMILES for 2-(2-bromo-6-cyano-4-nitrophenyl)-1-(diaminomethylidene)guanidine is N#Cc1cc([N+](=O)[O-])cc(Br)c1/N=C(/N)N=C(N)N.
What is the InChIKey of 2-(2-bromo-6-cyano-4-nitrophenyl)-1-(diaminomethylidene)guanidine?
The InChIKey is RKDNIMWFHBJVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN7O2/c10-6-2-5(17(18)19)1-4(3-11)7(6)15-9(14)16-8(12)13/h1-2H,(H6,12,13,14,15,16).
What are the key properties of 2-(2-bromo-6-cyano-4-nitrophenyl)-1-(diaminomethylidene)guanidine?
2-(2-bromo-6-cyano-4-nitrophenyl)-1-(diaminomethylidene)guanidine has a molecular weight of 326.11 g/mol, XLogP of 0.45, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-6-cyano-4-nitrophenyl)-1-(diaminomethylidene)guanidine is sourced from PubChem (CID 168605702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).