3-chloro-2-[2-cyanoethyl(propan-2-yl)amino]-5-nitrobenzoic acid

C13H14ClN3O4 — CID 107190430

IUPAC3-chloro-2-[2-cyanoethyl(propan-2-yl)amino]-5-nitrobenzoic acid
SMILESCC(C)N(CCC#N)c1c(Cl)cc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C13H14ClN3O4/c1-8(2)16(5-3-4-15)12-10(13(18)19)6-9(17(20)21)7-11(12)14/h6-8H,3,5H2,1-2H3,(H,18,19)
InChIKeyBCBWRABBXJOHJS-UHFFFAOYSA-N
MW311.73 g/mol
LogP3.07
Rot. Bonds6

About 3-chloro-2-[2-cyanoethyl(propan-2-yl)amino]-5-nitrobenzoic acid

3-chloro-2-[2-cyanoethyl(propan-2-yl)amino]-5-nitrobenzoic acid (PubChem CID 107190430) has the molecular formula C13H14ClN3O4 and a molecular weight of 311.73 g/mol. Its IUPAC name is 3-chloro-2-[2-cyanoethyl(propan-2-yl)amino]-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-chloro-2-[2-cyanoethyl(propan-2-yl)amino]-5-nitrobenzoic acid
PubChem CID107190430
Molecular FormulaC13H14ClN3O4
Molecular Weight311.73 g/mol
Exact Mass311.07
IUPAC Name3-chloro-2-[2-cyanoethyl(propan-2-yl)amino]-5-nitrobenzoic acid
SMILESCC(C)N(CCC#N)c1c(Cl)cc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C13H14ClN3O4/c1-8(2)16(5-3-4-15)12-10(13(18)19)6-9(17(20)21)7-11(12)14/h6-8H,3,5H2,1-2H3,(H,18,19)
InChIKeyBCBWRABBXJOHJS-UHFFFAOYSA-N
XLogP3.07
TPSA107.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.73
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[bis(2-hydroxyethyl)amino]-3-chloro-5-nitrobenzoic acid
CID 107190208
3-chloro-2-[methyl(pentyl)amino]-5-nitrobenzoic acid
CID 107190054
4-chloro-2-[2-cyanoethyl(propan-2-yl)amino]benzoic acid
CID 114845033
3-[3-(methylamino)-5-nitro-N-propan-2-ylanilino]propanenitrile
CID 80811358
3-chloro-2-[cyclopentyl(ethyl)amino]-5-nitrobenzoic acid
CID 107190103
3-chloro-2-[cyclopropylmethyl(propyl)amino]-5-nitrobenzoic acid
CID 107190281
3-(4-acetyl-3-nitro-N-propan-2-ylanilino)propanenitrile
CID 104529614
N-(2-cyanoethyl)-2-iodo-5-nitro-N-propan-2-ylbenzamide
CID 61040915
3-[(6-chloro-5-nitropyrimidin-4-yl)-propan-2-ylamino]propanenitrile
CID 62101200
2-amino-4-[2-cyanoethyl(propan-2-yl)amino]benzoic acid
CID 113419770
2-[2-methoxyethyl(propan-2-yl)amino]-5-nitrobenzoic acid
CID 82951285
3-chloro-2-[methyl(thiophen-2-ylmethyl)amino]-5-nitrobenzoic acid
CID 107190089

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[2-cyanoethyl(propan-2-yl)amino]-5-nitrobenzoic acid?
The IUPAC name of 3-chloro-2-[2-cyanoethyl(propan-2-yl)amino]-5-nitrobenzoic acid (CID 107190430) is 3-chloro-2-[2-cyanoethyl(propan-2-yl)amino]-5-nitrobenzoic acid.
What is the SMILES notation for 3-chloro-2-[2-cyanoethyl(propan-2-yl)amino]-5-nitrobenzoic acid?
The canonical SMILES for 3-chloro-2-[2-cyanoethyl(propan-2-yl)amino]-5-nitrobenzoic acid is CC(C)N(CCC#N)c1c(Cl)cc([N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 3-chloro-2-[2-cyanoethyl(propan-2-yl)amino]-5-nitrobenzoic acid?
The InChIKey is BCBWRABBXJOHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O4/c1-8(2)16(5-3-4-15)12-10(13(18)19)6-9(17(20)21)7-11(12)14/h6-8H,3,5H2,1-2H3,(H,18,19).
What are the key properties of 3-chloro-2-[2-cyanoethyl(propan-2-yl)amino]-5-nitrobenzoic acid?
3-chloro-2-[2-cyanoethyl(propan-2-yl)amino]-5-nitrobenzoic acid has a molecular weight of 311.73 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[2-cyanoethyl(propan-2-yl)amino]-5-nitrobenzoic acid is sourced from PubChem (CID 107190430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).