6-chloro-5-nitro-3-piperidin-4-yl-1H-benzimidazol-2-one;nitric acid

C12H14ClN5O6 — CID 172968720

IUPAC6-chloro-5-nitro-3-piperidin-4-yl-1H-benzimidazol-2-one;nitric acid
SMILESO=[N+]([O-])O.O=c1[nH]c2cc(Cl)c([N+](=O)[O-])cc2n1C1CCNCC1
InChIInChI=1S/C12H13ClN4O3.HNO3/c13-8-5-9-11(6-10(8)17(19)20)16(12(18)15-9)7-1-3-14-4-2-7;2-1(3)4/h5-7,14H,1-4H2,(H,15,18);(H,2,3,4)
InChIKeyVQSGRYJFCWTPKO-UHFFFAOYSA-N
MW359.73 g/mol
LogP1.47
Rot. Bonds2

About 6-chloro-5-nitro-3-piperidin-4-yl-1H-benzimidazol-2-one;nitric acid

6-chloro-5-nitro-3-piperidin-4-yl-1H-benzimidazol-2-one;nitric acid (PubChem CID 172968720) has the molecular formula C12H14ClN5O6 and a molecular weight of 359.73 g/mol. Its IUPAC name is 6-chloro-5-nitro-3-piperidin-4-yl-1H-benzimidazol-2-one;nitric acid.

Molecular Properties

Compound Name6-chloro-5-nitro-3-piperidin-4-yl-1H-benzimidazol-2-one;nitric acid
PubChem CID172968720
Molecular FormulaC12H14ClN5O6
Molecular Weight359.73 g/mol
Exact Mass359.06
IUPAC Name6-chloro-5-nitro-3-piperidin-4-yl-1H-benzimidazol-2-one;nitric acid
SMILESO=[N+]([O-])O.O=c1[nH]c2cc(Cl)c([N+](=O)[O-])cc2n1C1CCNCC1
InChIInChI=1S/C12H13ClN4O3.HNO3/c13-8-5-9-11(6-10(8)17(19)20)16(12(18)15-9)7-1-3-14-4-2-7;2-1(3)4/h5-7,14H,1-4H2,(H,15,18);(H,2,3,4)
InChIKeyVQSGRYJFCWTPKO-UHFFFAOYSA-N
XLogP1.47
TPSA156.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.73
LogP ≤ 51.47
H-Bond Donors ≤ 53
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

6-chloro-3-piperidin-4-yl-5-(trifluoromethyl)-1H-benzimidazol-2-one
CID 59850158
6-hydroxy-3-piperidin-4-yl-1H-benzimidazol-2-one
CID 83415288
6-chloro-3-piperidin-4-yl-1H-benzimidazol-2-one;hydrobromide
CID 70537571
6-fluoro-5-methyl-3-piperidin-4-yl-1H-benzimidazol-2-one
CID 59850210
6-fluoro-2-oxo-1-piperidin-4-yl-3H-benzimidazole-5-carbonitrile;hydrochloride
CID 118209242
5-methoxy-3-piperidin-4-yl-1H-benzimidazol-2-one
CID 22928792
3-piperidin-4-yl-1H-benzimidazol-2-one;hydrobromide
CID 139765668
3-cyclopropyl-5-piperidin-4-yl-1H-benzimidazol-2-one
CID 177302345
6-chloro-3-piperidin-4-yl-1H-pyrimidine-2,4-dione;hydrochloride
CID 174989220
5-chloro-6-nitro-1,3-dihydrobenzimidazol-2-one
CID 14566226
4-hydroxy-3-piperidin-4-yl-1H-benzimidazol-2-one
CID 84796017
3-cyclopropyl-5,6-difluoro-1H-benzimidazol-2-one
CID 66693552

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-nitro-3-piperidin-4-yl-1H-benzimidazol-2-one;nitric acid?
The IUPAC name of 6-chloro-5-nitro-3-piperidin-4-yl-1H-benzimidazol-2-one;nitric acid (CID 172968720) is 6-chloro-5-nitro-3-piperidin-4-yl-1H-benzimidazol-2-one;nitric acid.
What is the SMILES notation for 6-chloro-5-nitro-3-piperidin-4-yl-1H-benzimidazol-2-one;nitric acid?
The canonical SMILES for 6-chloro-5-nitro-3-piperidin-4-yl-1H-benzimidazol-2-one;nitric acid is O=[N+]([O-])O.O=c1[nH]c2cc(Cl)c([N+](=O)[O-])cc2n1C1CCNCC1.
What is the InChIKey of 6-chloro-5-nitro-3-piperidin-4-yl-1H-benzimidazol-2-one;nitric acid?
The InChIKey is VQSGRYJFCWTPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O3.HNO3/c13-8-5-9-11(6-10(8)17(19)20)16(12(18)15-9)7-1-3-14-4-2-7;2-1(3)4/h5-7,14H,1-4H2,(H,15,18);(H,2,3,4).
What are the key properties of 6-chloro-5-nitro-3-piperidin-4-yl-1H-benzimidazol-2-one;nitric acid?
6-chloro-5-nitro-3-piperidin-4-yl-1H-benzimidazol-2-one;nitric acid has a molecular weight of 359.73 g/mol, XLogP of 1.47, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-nitro-3-piperidin-4-yl-1H-benzimidazol-2-one;nitric acid is sourced from PubChem (CID 172968720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).