N-methyl-6-nitro-N-[[(3S)-pyrrolidin-3-yl]methyl]-1H-benzimidazol-2-amine

C13H17N5O2 — CID 97164612

IUPACN-methyl-6-nitro-N-[[(3S)-pyrrolidin-3-yl]methyl]-1H-benzimidazol-2-amine
SMILESCN(C[C@H]1CCNC1)c1nc2ccc([N+](=O)[O-])cc2[nH]1
InChIInChI=1S/C13H17N5O2/c1-17(8-9-4-5-14-7-9)13-15-11-3-2-10(18(19)20)6-12(11)16-13/h2-3,6,9,14H,4-5,7-8H2,1H3,(H,15,16)/t9-/m0/s1
InChIKeyOKRZRHSSECXNFE-VIFPVBQESA-N
MW275.31 g/mol
LogP1.52
Rot. Bonds4

About N-methyl-6-nitro-N-[[(3S)-pyrrolidin-3-yl]methyl]-1H-benzimidazol-2-amine

N-methyl-6-nitro-N-[[(3S)-pyrrolidin-3-yl]methyl]-1H-benzimidazol-2-amine (PubChem CID 97164612) has the molecular formula C13H17N5O2 and a molecular weight of 275.31 g/mol. Its IUPAC name is N-methyl-6-nitro-N-[[(3S)-pyrrolidin-3-yl]methyl]-1H-benzimidazol-2-amine.

Molecular Properties

Compound NameN-methyl-6-nitro-N-[[(3S)-pyrrolidin-3-yl]methyl]-1H-benzimidazol-2-amine
PubChem CID97164612
Molecular FormulaC13H17N5O2
Molecular Weight275.31 g/mol
Exact Mass275.14
IUPAC NameN-methyl-6-nitro-N-[[(3S)-pyrrolidin-3-yl]methyl]-1H-benzimidazol-2-amine
SMILESCN(C[C@H]1CCNC1)c1nc2ccc([N+](=O)[O-])cc2[nH]1
InChIInChI=1S/C13H17N5O2/c1-17(8-9-4-5-14-7-9)13-15-11-3-2-10(18(19)20)6-12(11)16-13/h2-3,6,9,14H,4-5,7-8H2,1H3,(H,15,16)/t9-/m0/s1
InChIKeyOKRZRHSSECXNFE-VIFPVBQESA-N
XLogP1.52
TPSA87.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.52
H-Bond Donors ≤ 52
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

N-methyl-6-nitro-N-[[(3S)-piperidin-3-yl]methyl]-1H-benzimidazol-2-amine
CID 97164472
6-nitro-2-[(R)-[(3S)-pyrrolidin-3-yl]methylsulfinyl]-1H-benzimidazole
CID 97177995
N-methyl-5-nitro-N-[[(3R)-piperidin-3-yl]methyl]-1,3-benzothiazol-2-amine
CID 97164475
1-cyclopropyl-N-methyl-N-(6-nitro-1H-benzimidazol-2-yl)ethane-1,2-diamine
CID 116653414
tert-butyl 2-[[methyl-(6-nitro-1H-benzimidazol-2-yl)amino]methyl]piperidine-1-carboxylate
CID 71647542
N-methyl-N-(piperidin-4-ylmethyl)-1H-benzimidazol-2-amine;hydrochloride
CID 71642448
6-nitro-2-pyrrolidin-3-ylsulfonyl-1H-benzimidazole
CID 71636026
2-(4-methylpiperidin-3-yl)oxy-6-nitro-1H-benzimidazole
CID 102954476
6-nitro-2-(piperidin-3-ylmethylsulfinyl)-1H-benzimidazole;hydrochloride
CID 71636053
N-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]-1H-imidazo[4,5-b]pyridin-2-amine
CID 97164634
6-nitro-N-piperidin-3-yl-1H-benzimidazol-2-amine
CID 71635836
N-methyl-5-nitro-N-(piperidin-3-ylmethyl)pyridin-2-amine
CID 71642116

Frequently Asked Questions

What is the IUPAC name of N-methyl-6-nitro-N-[[(3S)-pyrrolidin-3-yl]methyl]-1H-benzimidazol-2-amine?
The IUPAC name of N-methyl-6-nitro-N-[[(3S)-pyrrolidin-3-yl]methyl]-1H-benzimidazol-2-amine (CID 97164612) is N-methyl-6-nitro-N-[[(3S)-pyrrolidin-3-yl]methyl]-1H-benzimidazol-2-amine.
What is the SMILES notation for N-methyl-6-nitro-N-[[(3S)-pyrrolidin-3-yl]methyl]-1H-benzimidazol-2-amine?
The canonical SMILES for N-methyl-6-nitro-N-[[(3S)-pyrrolidin-3-yl]methyl]-1H-benzimidazol-2-amine is CN(C[C@H]1CCNC1)c1nc2ccc([N+](=O)[O-])cc2[nH]1.
What is the InChIKey of N-methyl-6-nitro-N-[[(3S)-pyrrolidin-3-yl]methyl]-1H-benzimidazol-2-amine?
The InChIKey is OKRZRHSSECXNFE-VIFPVBQESA-N. The full InChI is InChI=1S/C13H17N5O2/c1-17(8-9-4-5-14-7-9)13-15-11-3-2-10(18(19)20)6-12(11)16-13/h2-3,6,9,14H,4-5,7-8H2,1H3,(H,15,16)/t9-/m0/s1.
What are the key properties of N-methyl-6-nitro-N-[[(3S)-pyrrolidin-3-yl]methyl]-1H-benzimidazol-2-amine?
N-methyl-6-nitro-N-[[(3S)-pyrrolidin-3-yl]methyl]-1H-benzimidazol-2-amine has a molecular weight of 275.31 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-6-nitro-N-[[(3S)-pyrrolidin-3-yl]methyl]-1H-benzimidazol-2-amine is sourced from PubChem (CID 97164612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).