4-chloro-N-[(1R,2R)-2-hydroxy-6-nitro-2,3-dihydro-1H-inden-1-yl]butanamide

C13H15ClN2O4 — CID 134871769

IUPAC4-chloro-N-[(1R,2R)-2-hydroxy-6-nitro-2,3-dihydro-1H-inden-1-yl]butanamide
SMILESO=C(CCCCl)N[C@@H]1c2cc([N+](=O)[O-])ccc2C[C@H]1O
InChIInChI=1S/C13H15ClN2O4/c14-5-1-2-12(18)15-13-10-7-9(16(19)20)4-3-8(10)6-11(13)17/h3-4,7,11,13,17H,1-2,5-6H2,(H,15,18)/t11-,13-/m1/s1
InChIKeyXTTPPVPBKGIRIU-DGCLKSJQSA-N
MW298.73 g/mol
LogP1.69
Rot. Bonds5

About 4-chloro-N-[(1R,2R)-2-hydroxy-6-nitro-2,3-dihydro-1H-inden-1-yl]butanamide

4-chloro-N-[(1R,2R)-2-hydroxy-6-nitro-2,3-dihydro-1H-inden-1-yl]butanamide (PubChem CID 134871769) has the molecular formula C13H15ClN2O4 and a molecular weight of 298.73 g/mol. Its IUPAC name is 4-chloro-N-[(1R,2R)-2-hydroxy-6-nitro-2,3-dihydro-1H-inden-1-yl]butanamide.

Molecular Properties

Compound Name4-chloro-N-[(1R,2R)-2-hydroxy-6-nitro-2,3-dihydro-1H-inden-1-yl]butanamide
PubChem CID134871769
Molecular FormulaC13H15ClN2O4
Molecular Weight298.73 g/mol
Exact Mass298.07
IUPAC Name4-chloro-N-[(1R,2R)-2-hydroxy-6-nitro-2,3-dihydro-1H-inden-1-yl]butanamide
SMILESO=C(CCCCl)N[C@@H]1c2cc([N+](=O)[O-])ccc2C[C@H]1O
InChIInChI=1S/C13H15ClN2O4/c14-5-1-2-12(18)15-13-10-7-9(16(19)20)4-3-8(10)6-11(13)17/h3-4,7,11,13,17H,1-2,5-6H2,(H,15,18)/t11-,13-/m1/s1
InChIKeyXTTPPVPBKGIRIU-DGCLKSJQSA-N
XLogP1.69
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1S,2S)-2-hydroxy-6-nitro-2,3-dihydro-1H-inden-1-yl]carbamate
CID 67280728
1-methyl-6-nitro-2,3-dihydro-1H-inden-2-ol
CID 21338542
(1R)-1-methyl-6-nitro-2,3-dihydro-1H-inden-2-ol
CID 59952045
4-chloro-N-(4-nitrophenyl)butanamide
CID 4586248
2-methyl-6-nitro-2,3-dihydro-1H-inden-1-ol
CID 142039244
N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-nitrobenzamide
CID 110903627
1-amino-6-nitro-2,3-dihydro-1H-inden-2-ol;1-methyl-6-nitro-2,3-dihydro-1H-inden-2-ol
CID 54498060
N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]octanamide
CID 103816825
N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pent-4-ynamide
CID 114028589
N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-methyl-5-nitrobenzamide
CID 111696318
1-(2,6-dichloro-4-nitroanilino)-2,3-dihydro-1H-inden-2-ol
CID 133442202
7-nitro-1,2,3,4-tetrahydronaphthalen-1-ol
CID 11008778

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1R,2R)-2-hydroxy-6-nitro-2,3-dihydro-1H-inden-1-yl]butanamide?
The IUPAC name of 4-chloro-N-[(1R,2R)-2-hydroxy-6-nitro-2,3-dihydro-1H-inden-1-yl]butanamide (CID 134871769) is 4-chloro-N-[(1R,2R)-2-hydroxy-6-nitro-2,3-dihydro-1H-inden-1-yl]butanamide.
What is the SMILES notation for 4-chloro-N-[(1R,2R)-2-hydroxy-6-nitro-2,3-dihydro-1H-inden-1-yl]butanamide?
The canonical SMILES for 4-chloro-N-[(1R,2R)-2-hydroxy-6-nitro-2,3-dihydro-1H-inden-1-yl]butanamide is O=C(CCCCl)N[C@@H]1c2cc([N+](=O)[O-])ccc2C[C@H]1O.
What is the InChIKey of 4-chloro-N-[(1R,2R)-2-hydroxy-6-nitro-2,3-dihydro-1H-inden-1-yl]butanamide?
The InChIKey is XTTPPVPBKGIRIU-DGCLKSJQSA-N. The full InChI is InChI=1S/C13H15ClN2O4/c14-5-1-2-12(18)15-13-10-7-9(16(19)20)4-3-8(10)6-11(13)17/h3-4,7,11,13,17H,1-2,5-6H2,(H,15,18)/t11-,13-/m1/s1.
What are the key properties of 4-chloro-N-[(1R,2R)-2-hydroxy-6-nitro-2,3-dihydro-1H-inden-1-yl]butanamide?
4-chloro-N-[(1R,2R)-2-hydroxy-6-nitro-2,3-dihydro-1H-inden-1-yl]butanamide has a molecular weight of 298.73 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1R,2R)-2-hydroxy-6-nitro-2,3-dihydro-1H-inden-1-yl]butanamide is sourced from PubChem (CID 134871769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).