methyl 2-[cyclopropyl-(3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)amino]acetate

C17H22N2O4 — CID 168876708

IUPACmethyl 2-[cyclopropyl-(3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)amino]acetate
SMILESCOC(=O)CN(C1CCc2ccc([N+](=O)[O-])cc2CC1)C1CC1
InChIInChI=1S/C17H22N2O4/c1-23-17(20)11-18(15-8-9-15)14-5-2-12-3-7-16(19(21)22)10-13(12)4-6-14/h3,7,10,14-15H,2,4-6,8-9,11H2,1H3
InChIKeyVVBMRPCSKDFUQW-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.48
Rot. Bonds5

About methyl 2-[cyclopropyl-(3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)amino]acetate

methyl 2-[cyclopropyl-(3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)amino]acetate (PubChem CID 168876708) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is methyl 2-[cyclopropyl-(3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[cyclopropyl-(3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)amino]acetate
PubChem CID168876708
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Namemethyl 2-[cyclopropyl-(3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)amino]acetate
SMILESCOC(=O)CN(C1CCc2ccc([N+](=O)[O-])cc2CC1)C1CC1
InChIInChI=1S/C17H22N2O4/c1-23-17(20)11-18(15-8-9-15)14-5-2-12-3-7-16(19(21)22)10-13(12)4-6-14/h3,7,10,14-15H,2,4-6,8-9,11H2,1H3
InChIKeyVVBMRPCSKDFUQW-UHFFFAOYSA-N
XLogP2.48
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.48
H-Bond Donors ≤ 50
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'}

Analyze methyl 2-[cyclopropyl-(3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)amino]acetate with MolForge

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Related Compounds

1-(3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)propan-2-one
CID 147447965
methyl 7-nitro-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 22219595
3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine
CID 66694887
6-nitro-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 86114706
methyl (2S)-6-nitro-2,3-dihydro-1H-indole-2-carboxylate
CID 59440122
2-[cyclopropyl-(2-methoxy-5-nitrobenzoyl)amino]acetic acid
CID 60826876
2-[cyclopropyl-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]acetic acid
CID 115511160
methyl 2-(N-(2-methoxy-2-oxoethyl)-3-nitroanilino)acetate
CID 19389141
4-[[(7-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]methyl]piperidine-1-carboxylic acid
CID 22560685
tert-butyl 4-[[methyl-(7-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]methyl]piperidine-1-carboxylate
CID 142248629
N,N-dimethyl-2-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)acetamide
CID 57416161
2-[acetyl-[1-(2-methoxy-5-nitrobenzoyl)azepan-4-yl]amino]acetic acid
CID 120606367

Frequently Asked Questions

What is the IUPAC name of methyl 2-[cyclopropyl-(3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)amino]acetate?
The IUPAC name of methyl 2-[cyclopropyl-(3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)amino]acetate (CID 168876708) is methyl 2-[cyclopropyl-(3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)amino]acetate.
What is the SMILES notation for methyl 2-[cyclopropyl-(3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)amino]acetate?
The canonical SMILES for methyl 2-[cyclopropyl-(3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)amino]acetate is COC(=O)CN(C1CCc2ccc([N+](=O)[O-])cc2CC1)C1CC1.
What is the InChIKey of methyl 2-[cyclopropyl-(3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)amino]acetate?
The InChIKey is VVBMRPCSKDFUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-23-17(20)11-18(15-8-9-15)14-5-2-12-3-7-16(19(21)22)10-13(12)4-6-14/h3,7,10,14-15H,2,4-6,8-9,11H2,1H3.
What are the key properties of methyl 2-[cyclopropyl-(3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)amino]acetate?
methyl 2-[cyclopropyl-(3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)amino]acetate has a molecular weight of 318.37 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[cyclopropyl-(3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)amino]acetate is sourced from PubChem (CID 168876708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).