methyl 5-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methylamino]-2-nitrobenzoate

C16H13ClN4O4 — CID 134017948

IUPACmethyl 5-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methylamino]-2-nitrobenzoate
SMILESCOC(=O)c1cc(NCc2cn3cc(Cl)ccc3n2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H13ClN4O4/c1-25-16(22)13-6-11(3-4-14(13)21(23)24)18-7-12-9-20-8-10(17)2-5-15(20)19-12/h2-6,8-9,18H,7H2,1H3
InChIKeyVPKSGNBWZLYSID-UHFFFAOYSA-N
MW360.76 g/mol
LogP3.29
Rot. Bonds5

About methyl 5-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methylamino]-2-nitrobenzoate

methyl 5-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methylamino]-2-nitrobenzoate (PubChem CID 134017948) has the molecular formula C16H13ClN4O4 and a molecular weight of 360.76 g/mol. Its IUPAC name is methyl 5-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methylamino]-2-nitrobenzoate.

Molecular Properties

Compound Namemethyl 5-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methylamino]-2-nitrobenzoate
PubChem CID134017948
Molecular FormulaC16H13ClN4O4
Molecular Weight360.76 g/mol
Exact Mass360.06
IUPAC Namemethyl 5-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methylamino]-2-nitrobenzoate
SMILESCOC(=O)c1cc(NCc2cn3cc(Cl)ccc3n2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H13ClN4O4/c1-25-16(22)13-6-11(3-4-14(13)21(23)24)18-7-12-9-20-8-10(17)2-5-15(20)19-12/h2-6,8-9,18H,7H2,1H3
InChIKeyVPKSGNBWZLYSID-UHFFFAOYSA-N
XLogP3.29
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.76
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-4-methoxyaniline
CID 78912735
N-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 133440796
methyl 5-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-2-nitrobenzoate
CID 133406078
4-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methylamino]-3-nitrobenzonitrile
CID 134017959
N-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-4-iodoaniline
CID 78912750
methyl 5-[[4-(dimethylamino)phenyl]methylamino]-2-nitrobenzoate
CID 36575420
methyl 5-[(5-methyl-1,3-oxazol-2-yl)methylamino]-2-nitrobenzoate
CID 75515225
methyl 5-[(1-hydroxycyclobutyl)methylamino]-2-nitrobenzoate
CID 133329818
N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-methyl-3-nitroaniline
CID 60671510
N-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-3,3-dimethylbutanamide
CID 47150050
methyl 5-[2-(2-fluorophenyl)ethylamino]-2-nitrobenzoate
CID 36531942
(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate
CID 41250909

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methylamino]-2-nitrobenzoate?
The IUPAC name of methyl 5-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methylamino]-2-nitrobenzoate (CID 134017948) is methyl 5-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methylamino]-2-nitrobenzoate.
What is the SMILES notation for methyl 5-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methylamino]-2-nitrobenzoate?
The canonical SMILES for methyl 5-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methylamino]-2-nitrobenzoate is COC(=O)c1cc(NCc2cn3cc(Cl)ccc3n2)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 5-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methylamino]-2-nitrobenzoate?
The InChIKey is VPKSGNBWZLYSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O4/c1-25-16(22)13-6-11(3-4-14(13)21(23)24)18-7-12-9-20-8-10(17)2-5-15(20)19-12/h2-6,8-9,18H,7H2,1H3.
What are the key properties of methyl 5-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methylamino]-2-nitrobenzoate?
methyl 5-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methylamino]-2-nitrobenzoate has a molecular weight of 360.76 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methylamino]-2-nitrobenzoate is sourced from PubChem (CID 134017948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).