(2R,3R)-3-(4-bromophenyl)-N-(diaminomethylidene)bicyclo[2.2.1]heptane-2-carboxamide

C15H18BrN3O — CID 54500226

IUPAC(2R,3R)-3-(4-bromophenyl)-N-(diaminomethylidene)bicyclo[2.2.1]heptane-2-carboxamide
SMILESNC(N)=NC(=O)[C@@H]1C2CCC(C2)[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C15H18BrN3O/c16-11-5-3-8(4-6-11)12-9-1-2-10(7-9)13(12)14(20)19-15(17)18/h3-6,9-10,12-13H,1-2,7H2,(H4,17,18,19,20)/t9?,10?,12-,13-/m1/s1
InChIKeyYBWXYYYGLKTVNP-IOCWDNCASA-N
MW336.23 g/mol
LogP2.38
Rot. Bonds2

About (2R,3R)-3-(4-bromophenyl)-N-(diaminomethylidene)bicyclo[2.2.1]heptane-2-carboxamide

(2R,3R)-3-(4-bromophenyl)-N-(diaminomethylidene)bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 54500226) has the molecular formula C15H18BrN3O and a molecular weight of 336.23 g/mol. Its IUPAC name is (2R,3R)-3-(4-bromophenyl)-N-(diaminomethylidene)bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(2R,3R)-3-(4-bromophenyl)-N-(diaminomethylidene)bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID54500226
Molecular FormulaC15H18BrN3O
Molecular Weight336.23 g/mol
Exact Mass335.06
IUPAC Name(2R,3R)-3-(4-bromophenyl)-N-(diaminomethylidene)bicyclo[2.2.1]heptane-2-carboxamide
SMILESNC(N)=NC(=O)[C@@H]1C2CCC(C2)[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C15H18BrN3O/c16-11-5-3-8(4-6-11)12-9-1-2-10(7-9)13(12)14(20)19-15(17)18/h3-6,9-10,12-13H,1-2,7H2,(H4,17,18,19,20)/t9?,10?,12-,13-/m1/s1
InChIKeyYBWXYYYGLKTVNP-IOCWDNCASA-N
XLogP2.38
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2R,3R)-3-(3-bromo-4-fluorophenyl)-N-(diaminomethylidene)bicyclo[2.2.1]heptane-2-carboxamide
CID 54204507
(2R,3R)-3-(3-chloro-4-fluorophenyl)-N-(diaminomethylidene)bicyclo[2.2.1]heptane-2-carboxamide
CID 54160583
6-(4-bromophenyl)-3,7-dimethylbicyclo[3.2.2]nonane
CID 156551061
(1R,2R,3R,4S)-3-(3,4-dichlorophenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 10517139
trans-(1S,2S)-2-(4-bromophenyl)cyclopropane-1-carboxamide
CID 66795977
1-[4-[(1R,2R,3S,4S)-3-(4-methoxybenzoyl)-2-bicyclo[2.2.1]heptanyl]phenyl]ethanone
CID 101136009
N-(diaminomethylidene)-2-(4-fluorophenyl)cyclopropane-1-carboxamide
CID 54517711
3-(4-bromophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 117194191
(1S,2S,3R,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxamide
CID 98112397
(2R,3R)-2-(4-bromophenyl)oxane-3-carboxylic acid
CID 67311252
2-[3-(4-bromophenyl)-2-bicyclo[2.2.2]octanyl]propan-2-amine
CID 23622536
[2-(4-bromophenyl)-2-oxoethyl] 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate
CID 3117995

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-(4-bromophenyl)-N-(diaminomethylidene)bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (2R,3R)-3-(4-bromophenyl)-N-(diaminomethylidene)bicyclo[2.2.1]heptane-2-carboxamide (CID 54500226) is (2R,3R)-3-(4-bromophenyl)-N-(diaminomethylidene)bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (2R,3R)-3-(4-bromophenyl)-N-(diaminomethylidene)bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (2R,3R)-3-(4-bromophenyl)-N-(diaminomethylidene)bicyclo[2.2.1]heptane-2-carboxamide is NC(N)=NC(=O)[C@@H]1C2CCC(C2)[C@H]1c1ccc(Br)cc1.
What is the InChIKey of (2R,3R)-3-(4-bromophenyl)-N-(diaminomethylidene)bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is YBWXYYYGLKTVNP-IOCWDNCASA-N. The full InChI is InChI=1S/C15H18BrN3O/c16-11-5-3-8(4-6-11)12-9-1-2-10(7-9)13(12)14(20)19-15(17)18/h3-6,9-10,12-13H,1-2,7H2,(H4,17,18,19,20)/t9?,10?,12-,13-/m1/s1.
What are the key properties of (2R,3R)-3-(4-bromophenyl)-N-(diaminomethylidene)bicyclo[2.2.1]heptane-2-carboxamide?
(2R,3R)-3-(4-bromophenyl)-N-(diaminomethylidene)bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 336.23 g/mol, XLogP of 2.38, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-(4-bromophenyl)-N-(diaminomethylidene)bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 54500226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).