5-chloro-2-methoxy-4-(methylamino)benzoic acid;1H-imidazole

C12H14ClN3O3 — CID 67947256

IUPAC5-chloro-2-methoxy-4-(methylamino)benzoic acid;1H-imidazole
SMILESCNc1cc(OC)c(C(=O)O)cc1Cl.c1c[nH]cn1
InChIInChI=1S/C9H10ClNO3.C3H4N2/c1-11-7-4-8(14-2)5(9(12)13)3-6(7)10;1-2-5-3-4-1/h3-4,11H,1-2H3,(H,12,13);1-3H,(H,4,5)
InChIKeyYDTYEWGXAGWCCT-UHFFFAOYSA-N
MW283.71 g/mol
LogP2.50
Rot. Bonds3

About 5-chloro-2-methoxy-4-(methylamino)benzoic acid;1H-imidazole

5-chloro-2-methoxy-4-(methylamino)benzoic acid;1H-imidazole (PubChem CID 67947256) has the molecular formula C12H14ClN3O3 and a molecular weight of 283.71 g/mol. Its IUPAC name is 5-chloro-2-methoxy-4-(methylamino)benzoic acid;1H-imidazole.

Molecular Properties

Compound Name5-chloro-2-methoxy-4-(methylamino)benzoic acid;1H-imidazole
PubChem CID67947256
Molecular FormulaC12H14ClN3O3
Molecular Weight283.71 g/mol
Exact Mass283.07
IUPAC Name5-chloro-2-methoxy-4-(methylamino)benzoic acid;1H-imidazole
SMILESCNc1cc(OC)c(C(=O)O)cc1Cl.c1c[nH]cn1
InChIInChI=1S/C9H10ClNO3.C3H4N2/c1-11-7-4-8(14-2)5(9(12)13)3-6(7)10;1-2-5-3-4-1/h3-4,11H,1-2H3,(H,12,13);1-3H,(H,4,5)
InChIKeyYDTYEWGXAGWCCT-UHFFFAOYSA-N
XLogP2.50
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.71
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-2-methoxy-4-[(2-methoxy-2-methylpropanoyl)amino]benzoic acid
CID 103018243
5-chloro-4-(chlorosulfonylamino)-2-methoxybenzoic acid
CID 84760610
tert-butyl 5-chloro-2-methoxy-4-(methylamino)benzoate
CID 118705233
5-chloro-4-[(4,6-dimethylpyrimidin-2-yl)amino]-2-methoxybenzoic acid
CID 43614487
5-chloro-2-methoxy-4-(1,3-thiazol-2-ylamino)benzoic acid
CID 43614491
5-chloro-2-methoxy-4-(1H-pyrrol-3-ylsulfonylamino)benzoic acid
CID 43614478
5-chloro-4-(ethylsulfonylamino)-2-methoxybenzoic acid
CID 43405044
5-chloro-2-methoxy-4-(pyridazine-4-carbonylamino)benzoic acid
CID 104669440
5-chloro-4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-2-methoxybenzoic acid
CID 43646818
4-benzamido-5-chloro-2-methoxybenzoic acid
CID 43405427
5-chloro-2-methoxy-4-(propan-2-ylsulfonylamino)benzoic acid
CID 60860077
4-[(2-amino-3-carboxypropanoyl)amino]-5-chloro-2-methoxybenzoic acid
CID 64896328

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxy-4-(methylamino)benzoic acid;1H-imidazole?
The IUPAC name of 5-chloro-2-methoxy-4-(methylamino)benzoic acid;1H-imidazole (CID 67947256) is 5-chloro-2-methoxy-4-(methylamino)benzoic acid;1H-imidazole.
What is the SMILES notation for 5-chloro-2-methoxy-4-(methylamino)benzoic acid;1H-imidazole?
The canonical SMILES for 5-chloro-2-methoxy-4-(methylamino)benzoic acid;1H-imidazole is CNc1cc(OC)c(C(=O)O)cc1Cl.c1c[nH]cn1.
What is the InChIKey of 5-chloro-2-methoxy-4-(methylamino)benzoic acid;1H-imidazole?
The InChIKey is YDTYEWGXAGWCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO3.C3H4N2/c1-11-7-4-8(14-2)5(9(12)13)3-6(7)10;1-2-5-3-4-1/h3-4,11H,1-2H3,(H,12,13);1-3H,(H,4,5).
What are the key properties of 5-chloro-2-methoxy-4-(methylamino)benzoic acid;1H-imidazole?
5-chloro-2-methoxy-4-(methylamino)benzoic acid;1H-imidazole has a molecular weight of 283.71 g/mol, XLogP of 2.50, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methoxy-4-(methylamino)benzoic acid;1H-imidazole is sourced from PubChem (CID 67947256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).